LAMMPS (12 Jun 2025 - Development - patch_12Jun2025-739-g2644e7f6fa-modified)
  using 1 OpenMP thread(s) per MPI task
units real
boundary p p p

atom_style full
bond_style harmonic
angle_style harmonic
dihedral_style opls
special_bonds lj/coul 0.0 0.0 0.5

pair_style hybrid/overlay lj/cut/coul/long 8.0 8.0 thole 2.600 8.0
kspace_style pppm 1.0e-4

comm_modify vel yes
read_data data.ethanol
Reading data file ...
  orthogonal box = (-14.013845 -14.027809 -14.018882) to (14.01693 14.01773 14.08573)
  1 by 2 by 2 MPI processor grid
  reading atoms ...
  3000 atoms
  scanning bonds ...
  5 = max bonds/atom
  scanning angles ...
  6 = max angles/atom
  scanning dihedrals ...
  9 = max dihedrals/atom
  orthogonal box = (-14.013845 -14.027809 -14.018882) to (14.01693 14.01773 14.08573)
  1 by 2 by 2 MPI processor grid
  reading bonds ...
  2750 bonds
  reading angles ...
  3250 angles
  reading dihedrals ...
  3000 dihedrals
Finding 1-2 1-3 1-4 neighbors ...
  special bond factors lj:    0        0        0.5     
  special bond factors coul:  0        0        0.5     
     5 = max # of 1-2 neighbors
     6 = max # of 1-3 neighbors
    10 = max # of 1-4 neighbors
    11 = max # of special neighbors
  special bonds CPU = 0.000 seconds
  read_data CPU = 0.022 seconds

pair_coeff    1    1 lj/cut/coul/long 0.065997 3.500000 # C3H C3H
pair_coeff    1    2 lj/cut/coul/long 0.065997 3.500000 # C3H CTO
pair_coeff    1    3 lj/cut/coul/long 0.044496 2.958040 # C3H H
pair_coeff    1    4 lj/cut/coul/long 0.105921 3.304542 # C3H OH
pair_coeff    1    5 lj/cut/coul/long 0.000000 0.000000 # C3H HO
pair_coeff    2    2 lj/cut/coul/long 0.065997 3.500000 # CTO CTO
pair_coeff    2    3 lj/cut/coul/long 0.044496 2.958040 # CTO H
pair_coeff    2    4 lj/cut/coul/long 0.105921 3.304542 # CTO OH
pair_coeff    2    5 lj/cut/coul/long 0.000000 0.000000 # CTO HO
pair_coeff    3    3 lj/cut/coul/long 0.029999 2.500000 # H H
pair_coeff    3    4 lj/cut/coul/long 0.071413 2.792848 # H OH
pair_coeff    3    5 lj/cut/coul/long 0.000000 0.000000 # H HO
pair_coeff    4    4 lj/cut/coul/long 0.169996 3.120000 # OH OH
pair_coeff    4    5 lj/cut/coul/long 0.000000 0.000000 # OH HO
pair_coeff    5    5 lj/cut/coul/long 0.000000 0.000000 # HO HO
pair_coeff    *  6*8 lj/cut/coul/long 0.000000 0.000000 # No lj for drudes
pair_coeff    1    1 thole 2.051000
pair_coeff    1    2 thole 1.580265
pair_coeff    1    4 thole 1.416087
pair_coeff    1    6 thole 2.051000
pair_coeff    1    7 thole 1.580265
pair_coeff    1    8 thole 1.416087
pair_coeff    2    2 thole 1.217570
pair_coeff    2    4 thole 1.091074
pair_coeff    2    6 thole 1.580265
pair_coeff    2    7 thole 1.217570
pair_coeff    2    8 thole 1.091074
pair_coeff    4    4 thole 0.977720
pair_coeff    4    6 thole 1.416087
pair_coeff    4    7 thole 1.091074
pair_coeff    4    8 thole 0.977720
pair_coeff    6    6 thole 2.051000
pair_coeff    6    7 thole 1.580265
pair_coeff    6    8 thole 1.416087
pair_coeff    7    7 thole 1.217570
pair_coeff    7    8 thole 1.091074
pair_coeff    8    8 thole 0.977720

group gETHANOL molecule 1:250
3000 atoms in group gETHANOL
group gATOMS type 1 2 3 4 5
2250 atoms in group gATOMS
group gDRUDES type 6 7 8
750 atoms in group gDRUDES

neighbor 2.0 bin

variable vTEMP   equal 300.0
variable vTEMP_D equal 1.0
variable vPRESS  equal 1.0

velocity gATOMS  create ${vTEMP} 12345
velocity gATOMS  create 300 12345
velocity gDRUDES create ${vTEMP_D} 12345
velocity gDRUDES create 1 12345

fix fDRUDE all drude C C N C N D D D

fix fSHAKE gATOMS shake 0.0001 20 0 b 2 3 5
Finding SHAKE clusters ...
     250 = # of size 2 clusters
     250 = # of size 3 clusters
     250 = # of size 4 clusters
       0 = # of frozen angles
  find clusters CPU = 0.000 seconds

fix fLANG all langevin/drude ${vTEMP} 100.0 200611 ${vTEMP_D} 20.0 260514 zero yes
fix fLANG all langevin/drude 300 100.0 200611 ${vTEMP_D} 20.0 260514 zero yes
fix fLANG all langevin/drude 300 100.0 200611 1 20.0 260514 zero yes
fix fNPH all nph iso ${vPRESS} ${vPRESS} 500.0
fix fNPH all nph iso 1 ${vPRESS} 500.0
fix fNPH all nph iso 1 1 500.0

compute cTEMP all temp/drude

thermo_style custom step cpu etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong press vol c_cTEMP[1] c_cTEMP[2]
thermo 20

timestep 0.5
run 2000
PPPM initialization ...
  using 12-bit tables for long-range coulomb
  G vector (1/distance) = 0.37973843
  grid = 30 30 30
  stencil order = 5
  estimated absolute RMS force accuracy = 0.028997858
  estimated relative force accuracy = 8.7326188e-05
  using double precision FFTW3
  3d grid and FFT values/proc = 17908 6750
Generated 0 of 28 mixed pair_coeff terms from geometric mixing rule
Rebuild special list taking Drude particles into account
Old max number of 1-2 to 1-4 neighbors: 11
New max number of 1-2 to 1-4 neighbors: 11 (+0)
Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 10
  ghost atom cutoff = 10
  binsize = 5, bins = 6 6 6
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair lj/cut/coul/long, perpetual
      attributes: half, newton on
      pair build: half/bin/newton
      stencil: half/bin/3d
      bin: standard
  (2) pair thole, perpetual, skip from (1)
      attributes: half, newton on
      pair build: skip
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 16.3 | 16.3 | 16.3 Mbytes
   Step          CPU           TotEng         KinEng          Temp          PotEng         E_bond        E_angle        E_dihed        E_impro         E_vdwl         E_coul         E_long         Press          Volume       c_cTEMP[1]     c_cTEMP[2]  
         0   0              13868.827      2013.3852      270.28772      11855.442      3145.896       51.880809      0.00019113234  0              8481.5109      514734.14     -514557.98      170210.19      22094.109      381.62759      10.134301    
        20   0.082702608    10977.578      5649.4334      758.4105       5328.1449      2062.3648      2228.2423      127.20793      0              1716.3011      514097.62     -514903.59      75542.252      22441.666      900.6664       425.71768    
        40   0.17443306     8971.4856      5307.0793      712.45104      3664.4063      1468.3208      1727.5701      263.87407      0              1220.5773      513944        -514959.93      46711.069      23046.746      909.56903      251.59643    
        60   0.26366513     7598.704       4774.4002      640.94131      2824.3038      1194.6631      1771.712       314.85799      0              553.96414      513952.89     -514963.78      37335.891      23513.389      850.80417      150.29324    
        80   0.35275329     6500.3868      4632.217       621.85387      1868.1698      914.35839      1444.2876      317.24652      0              213.3404       513930.05     -514951.11      33262.6        23918.888      847.3069       94.967675    
       100   0.44066131     5591.8727      4319.373       579.856        1272.4997      772.52001      1235.8931      306.358        0             -55.973137      513990.23     -514976.53      21849.712      24314.607      802.37014      59.892391    
       120   0.52221104     4953.1789      3881.9312      521.13144      1071.2477      630.9178       1260.2178      299.85091      0             -146.93685      514014.8      -514987.61      17200.133      24656.415      728.82756      35.812323    
       140   0.60191855     4374.357       3440.9883      461.93688      933.36878      670.33303      1238.1681      300.45921      0             -260.34069      513963.43     -514978.69      17260.212      24937.6        649.64727      23.330032    
       160   0.68199157     3923.6878      3251.5348      436.50362      672.15296      632.20698      1144.4521      307.33849      0             -436.47611      514013.95     -514989.32      17853.265      25183.446      617.42986      13.751452    
       180   0.75987265     3558.5875      3060.7216      410.88783      497.8659       621.76898      1085.8673      297.16422      0             -495.13449      513968.38     -514980.18      9893.7036      25413.065      582.99211      8.753784     
       200   0.83749772     3228.8937      2864.6917      384.57171      364.202        591.38974      1077.5866      257.51709      0             -521.57659      513950.17     -514990.89      5934.6589      25602.841      546.66823      5.8337434    
       220   0.91483704     2923.1002      2668.4601      358.22852      254.64013      552.4688       1045.2705      238.96138      0             -548.22775      513955.24     -514989.08      7143.1045      25758.912      509.8763       3.9097794    
       240   0.99228698     2721.3751      2574.5733      345.62465      146.80175      548.07723      1035.0861      226.53766      0             -609.06186      513928.23     -514982.06      6978.3098      25904.159      492.24137      3.0535595    
       260   1.0676014      2526.0257      2461.1736      330.40125      64.852174      536.87222      1022.3554      211.32961      0             -633.77134      513919.56     -514991.49      4542.5328      26037.015      470.7979       2.3688707    
       280   1.1440241      2338.259       2324.6243      312.07014      13.634664      519.15449      970.19744      197.76065      0             -621.12849      513937.1      -514989.45      2917.6551      26147.48       444.78953      1.9754941    
       300   1.2233717      2180.4594      2179.3653      292.56978      1.0941399      530.15853      977.34383      191.21932      0             -652.00265      513946.9      -514992.52      4803.638       26241.609      417.09136      1.6305926    
       320   1.2947709      2030.6485      2097.282       281.55048     -66.633435      531.21476      948.14678      192.94746      0             -682.32789      513936.57     -514993.19      2711.3123      26333.784      401.39626      1.5347311    
       340   1.3715156      1970.784       2124.4077      285.19198     -153.62369      510.92116      908.01705      190.77423      0             -669.33061      513901.7      -514995.7       1843.8674      26418.938      406.63351      1.4481516    
       360   1.4445423      1863.178       1996.4014      268.00773     -133.2234       526.74588      894.52983      184.35906      0             -656.0321       513914.94     -514997.77      3589.3842      26498.485      382.15652      1.3032001    
       380   1.5191964      1824.8217      2004.7641      269.13038     -179.94244      517.76313      923.29061      174.39226      0             -679.52981      513879.66     -514995.52      2206.0374      26577.078      383.75131      1.3226759    
       400   1.5951038      1729.3154      1927.5063      258.75888     -198.19089      539.37207      928.72813      178.91266      0             -686.82152      513842.71     -515001.09      770.24242      26646.166      368.96307      1.2707332    
       420   1.6658165      1662.3942      1913.2876      256.85008     -250.89337      534.44136      870.84181      184.27355      0             -673.87748      513831.3      -514997.88      2069.9622      26707.514      366.2547       1.230155     
       440   1.7401065      1612.6538      1865.1428      250.38686     -252.48907      539.58301      910.77133      182.99235      0             -685.14024      513798.7      -514999.4       1156.762       26764.725      356.97673      1.3425841    
       460   1.8164027      1570.6902      1878.0819      252.12387     -307.39169      538.40707      897.08651      170.1681       0             -693.96464      513782.11     -515001.2      -1063.6083      26815.161      359.50266      1.23736      
       480   1.8890566      1495.5792      1845.3637      247.7316      -349.78446      525.16688      871.83891      172.59349      0             -682.02591      513756.29     -514993.64      1301.3474      26853.151      353.24657      1.1995388    
       500   1.9643409      1427.517       1770.6178      237.69732     -343.1008       554.39691      864.60364      173.78795      0             -677.50981      513736.23     -514994.61      2607.2147      26889.562      338.88691      1.2713388    
       520   2.0341293      1382.498       1820.0282      244.33043     -437.53017      563.19101      838.52057      164.56463      0             -667.76274      513657.65     -514993.69      593.12139      26928.581      348.35639      1.2774237    
       540   2.1088852      1341.3867      1726.3663      231.75675     -384.97954      603.66872      879.38201      155.64104      0             -649.77417      513619.5      -514993.39     -313.65747      26957.681      330.40459      1.2694488    
       560   2.180923       1287.6038      1721.802       231.14402     -434.19829      566.84427      847.38016      160.5614       0             -618.8749       513605.38     -514995.48      2057.8055      26982.021      329.53668      1.2529472    
       580   2.2576738      1301.9593      1734.5783      232.85917     -432.61899      604.60753      851.46224      169.41401      0             -615.4344       513553.56     -514996.23      1037.2267      27014.083      331.97307      1.2829444    
       600   2.3364277      1297.9695      1748.7221      234.75791     -450.75257      592.63201      857.15215      170.4075       0             -602.90822      513529.47     -514997.51     -1423.1522      27050.133      334.71097      1.2210897    
       620   2.4088964      1254.013       1715.8507      230.34508     -461.83778      610.2993       850.68624      173.30717      0             -596.20113      513496.8      -514996.73      16.223379      27077.911      328.40362      1.2347043    
       640   2.4855478      1243.1204      1706.1767      229.04639     -463.0563       597.90546      881.30435      166.66477      0             -578.97951      513467.45     -514997.4       1399.3391      27102.97       326.54268      1.2496446    
       660   2.5604388      1190.105       1670.7245      224.28709     -480.61951      613.88458      845.31608      157.96218      0             -559.61942      513458.36     -514996.53      338.35661      27135.355      319.73681      1.2720333    
       680   2.6349177      1183.1127      1699.8097      228.19165     -516.69698      607.16296      849.43355      152.25678      0             -589.54977      513462.47     -514998.47      280.05927      27166.661      325.31285      1.2718648    
       700   2.7051393      1178.435       1765.4463      237.00306     -587.0113       594.26356      810.6007       151.09182      0             -585.1802       513442.8      -515000.58      1844.928       27194.451      337.8894       1.2847359    
       720   2.7801132      1144.1424      1693.47        227.34057     -549.32764      592.31641      850.93806      154.37402      0             -582.66595      513436.64     -515000.93      1465.9929      27223.195      324.08791      1.2936664    
       740   2.8504639      1100.106       1673.9148      224.71538     -573.80888      620.54646      846.80892      156.53946      0             -582.51273      513386.18     -515001.37      899.50317      27254.594      320.34914      1.2703184    
       760   2.9223367      1093.6286      1683.2626      225.97027     -589.63397      609.42251      857.82639      160.05666      0             -583.43688      513371.45     -515004.95     -634.82161      27284.239      322.11832      1.323544     
       780   2.9959949      1077.7944      1705.1755      228.91198     -627.38112      610.96586      846.98188      162.87132      0             -577.65184      513333.32     -515003.87      940.5969       27306.171      326.36614      1.2135263    
       800   3.0659031      1066.2764      1714.3144      230.13883     -648.03802      624.23887      818.449        161.40246      0             -573.30176      513322.11     -515000.94     -357.96514      27327.034      328.13124      1.1831508    
       820   3.1393665      1029.4149      1649.7837      221.47589     -620.3688       606.96592      852.88015      159.02077      0             -576.41734      513338.91     -515001.72     -221.48327      27342.274      315.75172      1.2015937    
       840   3.2145663      1007.6464      1668.3526      223.96868     -660.70625      603.9332       827.08913      156.68535      0             -587.33404      513340.58     -515001.66      832.80106      27350.922      319.25745      1.3341288    
       860   3.2907942      963.57554      1651.7288      221.73701     -688.15328      601.34208      798.49987      154.65249      0             -596.61033      513362.15     -515008.19     -166.57271      27358.91       316.11089      1.2356375    
       880   3.3617858      946.60301      1639.6968      220.12177     -693.09383      625.04644      818.96775      149.23006      0             -596.78795      513314.34     -515003.89      204.52401      27364.796      313.77615      1.3013999    
       900   3.4329335      941.02176      1633.4475      219.28282     -692.42571      639.98188      803.17269      146.67752      0             -589.82415      513314.9      -515007.33     -7.732403       27366.999      312.57673      1.3046707    
       920   3.5064011      912.92341      1624.4483      218.07473     -711.52491      628.64426      812.80417      143.67694      0             -591.73883      513300.82     -515005.73     -399.41739      27365.294      310.84454      1.3232595    
       940   3.5768562      899.7258       1663.8387      223.36271     -764.11289      627.03516      804.54963      133.59341      0             -576.4736       513249.38     -515002.2       429.29879      27358.817      318.39419      1.3245164    
       960   3.6499429      872.48895      1620.3819      217.52884     -747.89299      624.35193      807.0558       130.61489      0             -576.54868      513270.2      -515003.56     -278.34507      27348.748      310.09145      1.2588982    
       980   3.7209361      867.168        1604.1401      215.34844     -736.97208      632.72573      815.24076      134.02538      0             -565.3046       513248.87     -515002.53     -285.55295      27337.51       306.95998      1.3010025    
      1000   3.7909882      873.42884      1607.4626      215.79447     -734.03377      639.9969       824.91559      135.0076       0             -560.73444      513232.32     -515005.53      991.01986      27327.098      307.62312      1.2453235    
      1020   3.8643216      865.11625      1597.5399      214.4624      -732.42368      659.72245      826.86604      144.78721      0             -545.72264      513185.02     -515003.09     -235.42323      27320.087      305.69135      1.3088991    
      1040   3.9328167      846.23831      1586.2394      212.94535     -740.00105      652.70412      816.53658      153.34509      0             -534.28413      513174.4      -515002.7      -79.941676      27313.546      303.5371       1.2806748    
      1060   4.0035905      852.40537      1650.6835      221.59668     -798.2781       664.5012       802.3697       149.56168      0             -525.54502      513116.56     -515005.72     -443.47804      27310.346      315.88978      1.2837186    
      1080   4.0749697      853.51038      1674.139       224.74548     -820.62866      676.34426      785.3354       142.76551      0             -519.34626      513097.35     -515003.07      181.19748      27308.519      320.36116      1.3421998    
      1100   4.1439343      837.84925      1640.8288      220.27373     -802.97954      681.84276      817.44097      141.35304      0             -512.97274      513077.3      -515007.94      473.05349      27307.227      314.01151      1.2609363    
      1120   4.2166302      785.74771      1598.9491      214.65158     -813.20141      685.9329       790.00671      142.61024      0             -511.73593      513091.95     -515011.97      354.53605      27308.08       305.99655      1.2272797    
      1140   4.2835274      765.60836      1541.9068      206.99391     -776.29843      667.85235      823.40942      150.76717      0             -520.45228      513110.21     -515008.08      589.78913      27309.873      295.0275       1.3070607    
      1160   4.3511264      744.10309      1555.2896      208.79049     -811.18648      673.09284      802.42285      157.82336      0             -525.60881      513085.78     -515004.7      -1015.4182      27317.695      297.58712      1.3202001    
      1180   4.4233582      743.03819      1567.3344      210.40745     -824.29621      662.91955      771.78957      156.72243      0             -518.30355      513108.43     -515005.85     -15.767757      27324.257      299.91907      1.2643105    
      1200   4.4907855      752.39703      1566.9966      210.36211     -814.59962      678.44499      820.12424      147.23496      0             -539.3277       513084.61     -515005.69      456.02152      27333.059      299.86642      1.2429666    
      1220   4.5603914      783.76697      1660.8454      222.96088     -877.07847      663.90273      768.39798      137.85741      0             -538.28212      513099.16     -515008.11     -1149.1267      27341.12       317.84553      1.2660166    
      1240   4.632232       754.61311      1578.5498      211.91307     -823.93673      671.35141      851.48706      142.65259      0             -529.64492      513042.34     -515002.12      1133.9093      27343.233      302.05066      1.3166902    
      1260   4.7003474      702.2355       1584.2785      212.68212     -882.04304      662.47306      789.61749      149.69623      0             -515.65028      513036.28     -515004.46      150.27311      27342.333      303.14341      1.3191279    
      1280   4.7719321      692.75901      1564.0478      209.96623     -871.28878      682.17101      811.66952      152.54731      0             -519.88505      513005.12     -515002.91      255.49427      27339.927      299.26895      1.3153919    
      1300   4.8429597      706.67821      1587.2107      213.07576     -880.53254      678.94052      808.55748      155.74586      0             -513.39474      512991.75     -515002.13      207.5618       27337.611      303.70925      1.3134926    
      1320   4.911759       707.07949      1589.4351      213.37436     -882.35558      707.92785      779.68543      157.91661      0             -472.48749      512944.71     -515000.1      -613.86506      27335.371      304.13563      1.3135677    
      1340   4.9823014      722.31807      1592.4669      213.78137     -870.1488       708.17164      793.39302      159.45423      0             -455.01023      512924.58     -515000.74     -59.62446       27333.604      304.71871      1.309649     
      1360   5.0494793      745.35771      1591.7602      213.6865      -846.40251      709.37834      838.61324      157.08158      0             -463.15334      512913.17     -515001.49     -1106.2215      27331.866      304.58878      1.2971987    
      1380   5.1162618      712.60301      1593.3594      213.90118     -880.75634      697.5001       822.59778      158.58186      0             -472.19721      512915.32     -515002.56     -408.0264       27325.923      304.91021      1.2599519    
      1400   5.1895623      705.97744      1627.1852      218.44215     -921.20778      702.16782      785.31785      158.93684      0             -485.45842      512922.71     -515004.88      243.51935      27321.122      311.40503      1.2377386    
      1420   5.2609067      704.99806      1580.857       212.2228      -875.85896      716.3049       800.1282       143.00291      0             -477.44613      512941.58     -514999.43     -1016.1087      27316.893      302.54352      1.1933441    
      1440   5.3303891      695.28828      1609.4754      216.06469     -914.18714      694.82144      793.03249      130.57731      0             -499.81229      512969.67     -515002.48     -215.79207      27310.641      307.99508      1.2747287    
      1460   5.4008479      684.34769      1618.2543      217.24322     -933.90665      690.9048       797.96993      130.47269      0             -517.39286      512969.59     -515005.45     -120.14832      27302.592      309.67805      1.2737646    
      1480   5.4705902      688.50618      1594.3268      214.03106     -905.82065      684.41335      834.69017      141.30609      0             -524.9036       512967.19     -515008.52     -52.278868      27295.829      305.0976       1.2592381    
      1500   5.5422464      668.39488      1598.3122      214.56608     -929.91734      688.89099      795.4127       145.66712      0             -525.66609      512974.91     -515009.14     -771.85613      27288.366      305.83706      1.3159571    
      1520   5.6104838      659.37439      1602.6081      215.14278     -943.2337       693.28652      794.61886      146.52533      0             -521.87893      512956.78     -515012.57      671.75648      27277.033      306.66734      1.2976057    
      1540   5.6795008      641.58255      1589.9305      213.44087     -948.34794      698.57727      799.45718      148.31693      0             -503.58286      512920.52     -515011.63     -602.8045       27265.669      304.25161      1.2668472    
      1560   5.7523807      614.31534      1620.5992      217.558       -1006.2838      707.05869      733.82876      145.46445      0             -475.12724      512894.66     -515012.17     -443.98664      27252.463      310.1425       1.2374072    
      1580   5.8209898      584.61629      1562.229       209.72207     -977.61268      716.88828      781.46931      144.61646      0             -472.60275      512863.89     -515011.87      180.03895      27240.148      298.94325      1.259672     
      1600   5.89298        582.31569      1591.9478      213.71168     -1009.6321      701.13934      772.42885      135.49586      0             -465.48028      512858.78     -515011.99     -245.82855      27230.125      304.62156      1.3041122    
      1620   5.9604675      597.07175      1581.1659      212.26426     -984.09413      705.80767      805.61416      127.71098      0             -458.64896      512845.1      -515009.68      1492.3161      27220.63       302.55171      1.309789     
      1640   6.0292456      592.61966      1577.2973      211.74492     -984.67766      720.2182       775.13994      132.67801      0             -441.89206      512837.5      -515008.32      485.66942      27215.116      301.82655      1.270597     
      1660   6.1008844      590.88998      1566.3204      210.27133     -975.43046      731.06585      801.2707       146.50902      0             -431.88037      512787.51     -515009.91      934.05321      27217.775      299.70533      1.3116274    
      1680   6.1690677      561.90004      1569.7594      210.733       -1007.8594      742.34513      775.07779      142.01482      0             -432.4627       512770.17     -515005        -807.22637      27222.116      300.40578      1.2155109    
      1700   6.2427224      504.7877       1541.9473      206.99935     -1037.1596      727.05567      745.37007      131.31591      0             -423.01321      512786.46     -515004.35      170.82609      27223.879      295.05992      1.2486969    
      1720   6.3146285      507.16414      1553.7516      208.58403     -1046.5875      719.99382      769.82322      132.40395      0             -440.33103      512774.44     -515002.91      1670.3473      27230.521      297.30878      1.2814902    
      1740   6.3829744      513.97847      1547.6476      207.76458     -1033.6691      728.98445      768.29901      131.92676      0             -446.35153      512785.8      -515002.32      341.08404      27243.911      296.16395      1.2223723    
      1760   6.4550137      540.814        1558.8656      209.27055     -1018.0516      737.38983      789.63054      132.31945      0             -451.08255      512778.76     -515005.07     -778.89843      27256.769      298.28518      1.2907061    
      1780   6.523016       519.67771      1516.0653      203.5248      -996.38755      731.96141      787.23722      139.81561      0             -457.46499      512806.56     -515004.49      797.82695      27265.106      290.11029      1.2206208    
      1800   6.5914046      533.34148      1557.8813      209.13841     -1024.5398      732.98992      774.03921      138.82456      0             -451.13919      512787.74     -515006.99      648.79524      27272.508      298.12122      1.2329932    
      1820   6.6666032      541.17328      1541.6871      206.96442     -1000.5139      755.58147      787.83739      135.17962      0             -435.81423      512762.08     -515005.38      889.28548      27282.458      294.99688      1.2784917    
      1840   6.7372982      562.28188      1589.1116      213.33093     -1026.8297      734.59768      772.44222      134.56605      0             -445.95374      512783.09     -515005.57     -1087.3854      27293.362      304.10469      1.2452332    
      1860   6.8094674      561.4119       1585.3526      212.82631     -1023.9407      743.41837      785.5122       133.94396      0             -461.52673      512778.36     -515003.65     -930.96565      27301.485      303.36847      1.2774872    
      1880   6.8787996      545.17484      1565.2106      210.12234     -1020.0358      715.67869      779.91343      130.61442      0             -472.67549      512830.9      -515004.46      202.3687       27306.84       299.52113      1.2449909    
      1900   6.9468143      533.98446      1519.5953      203.99869     -985.61085      715.79056      827.89172      130.89062      0             -472.52347      512817.18     -515004.84     -722.03379      27314.21       290.78715      1.2202902    
      1920   7.0175002      507.17515      1538.9781      206.60074     -1031.8029      717.95641      792.64399      132.96245      0             -476.31234      512804.38     -515003.43     -1265.8522      27320.693      294.47932      1.2755554    
      1940   7.0879337      525.83922      1576.3851      211.62247     -1050.5459      724.53844      771.38533      136.73669      0             -460.87311      512782.8      -515005.14     -1946.0847      27319.126      301.63677      1.307423     
      1960   7.1592761      522.12141      1552.1769      208.37262     -1030.0555      730.66387      816.37118      139.75295      0             -457.03787      512745.02     -515004.83     -1141.029       27312.621      296.97899      1.346599     
      1980   7.2295955      529.1393       1553.2615      208.51823     -1024.1222      733.86066      813.82137      141.43855      0             -453.3588       512746.09     -515005.97     -1886.1808      27303.948      297.21232      1.287324     
      2000   7.2966613      579.81497      1597.1869      214.41501     -1017.372       751.33316      814.14651      142.05446      0             -452.98659      512735.09     -515007.01     -1257.0924      27292.165      305.63663      1.2786905    
Loop time of 7.29668 on 4 procs for 2000 steps with 3000 atoms

Performance: 11.841 ns/day, 2.027 hours/ns, 274.097 timesteps/s, 822.292 katom-step/s
98.9% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.737      | 3.8851     | 4.2397     |  10.5 | 53.24
Bond    | 0.24279    | 0.25619    | 0.26682    |   1.8 |  3.51
Kspace  | 1.3319     | 1.6955     | 1.8341     |  16.2 | 23.24
Neigh   | 0.18027    | 0.18048    | 0.18064    |   0.0 |  2.47
Comm    | 0.18309    | 0.18612    | 0.18992    |   0.6 |  2.55
Output  | 0.0023333  | 0.0025313  | 0.0031075  |   0.7 |  0.03
Modify  | 1.0654     | 1.0692     | 1.0725     |   0.2 | 14.65
Other   |            | 0.0216     |            |       |  0.30

Nlocal:            750 ave         779 max         730 min
Histogram: 1 1 0 0 1 0 0 0 0 1
Nghost:        5947.25 ave        6030 max        5863 min
Histogram: 1 0 1 0 0 0 0 1 0 1
Neighs:         177144 ave      189259 max      166775 min
Histogram: 1 0 0 1 1 0 0 0 0 1

Total # of neighbors = 708578
Ave neighs/atom = 236.19267
Ave special neighs/atom = 10.5
Neighbor list builds = 49
Dangerous builds = 0
Total wall time: 0:00:07
